How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …

Modern simulation and modeling approaches to investigation of biomolecular structure and
function rely heavily on a variety of methods—water models—to approximate the influence …

Gas separation with membrane technology is attractive because of its high efficiency, low
energy consumption, and simple operation. Molecular sieving membranes with sufficient …

This work provides a curated database of experimental and calculated hydration free
energies for small neutral molecules in water, along with molecular structures, input files …

Lignin‐based nanomaterials fabricated by solution self‐assembly in organic–aqueous
solvent mixtures are among the most attractive biomass‐derived products. To accurately …

The structure of water near non-polar molecular fragments or surfaces mediates the
hydrophobic interactions that underlie a broad range of interfacial, colloidal and biophysical …

In this study, experiments and molecular dynamics simulations were combined to get
insights into the role of solvent during the process of xylose conversion under catalyst-free …

Due to the large surface area, rich termination groups, and good electrical properties,
MXene is regarded as one of the most potential 2D materials in seawater desalination …

Single-molecule protein sequencing is essential for a wide range of research and
application fields, where the recently emerging 2D nanopores have open unprecedented …

The roles of cations and anions are different in the perturbation on solvation, and thus, the
analyses of the separated contributions from cations and anions are useful to establish …